I will go by bullets to describe my problem.
The number of groups including ‘all’ is limited to 32 and i need more than that with low frequency of some values related to those group say center of mass.
What i am trying to do is group and ungroup and keep things running in between and get my data.
I tried to add ‘ungroup’(following the command ‘clear’) as a command so that i can create new groups in between runs (following the command ‘clear’). I added ‘a delete group’ in a newly created function to be called from lammps.cpp. I am not sure of anything else to make sure the no memory related to group does exist anymore.
While this allows more groups to be created there are some memory still left as a result if a create a group with one atom it says it has 125 atoms (say). I am not sure how to clear this memory.
I tried ‘clear’ command and then things are fine. But then the problem is if i use a restart file the group information is stored and i am back to square one.
If i use my initial datafile with ‘clear’ command while the group issue is solved i am not getting forward in terms of simulation time.
So i am unable to find a way to do this, basically to make work the ‘ungroup’ thing. Or if there is any other way out to handle what i am trying to do. Any suggestion/comments/advice with regards to this is appreciated. Thanking in advance.
Texas A & M University